ID: ALA3736260

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N3O2

Molecular Weight: 337.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl

Standard InChI:  InChI=1S/C20H23N3O2.2ClH/c1-23(2)10-11-24-17-4-3-5-18(13-17)25-14-15-6-7-16-8-9-20(21)22-19(16)12-15;;/h3-9,12-13H,10-11,14H2,1-2H3,(H2,21,22);2*1H

Standard InChI Key:  YNKZIBFLNGRDOZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.42

Molecular Weight (Monoisotopic): 337.1790

AlogP: 3.34

#Rotatable Bonds: 7

Polar Surface Area: 60.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.75

CX LogP: 3.32

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.76

References

1. Cinelli MA, Li H, Pensa AV, Kang S, Roman LJ, Martásek P, Poulos TL, Silverman RB..  (2015)  Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.,  58  (21): [PMID:26469213] [10.1021/acs.jmedchem.5b01330]

Source

Source(1):

• Scientific Literature